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Adsorption / desorption

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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from computational model developed by USEPA
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material (IUPAC name): (2S)-1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl-2H-2,4a-methanonaphthalene
- Common name: Isolongifolene
- Moleuclar formula: C15H24
- Molecular weight: 204.3546 g/mol
- Substance type: Organic
- Smiles: CC1(C)CCC=C2C(C)(C)[C@H]3CC[C@@]12C3
- Inchi: 1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1
- Physical state: liquid

Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
15 760 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 4.1975 (estimated by MCI method)
Transformation products:
not specified

KOCWIN Program (v2.00) Results:

==============================

SMILES : C(C(CC1C2)(C(CC3)(C)C)C2)(=C3)C1(C)C

CHEM : 2H-2,4a-Methanonaphthalene, 1,3,4,5,6,7-hexahydro-1,1,5,5-tetramethyl

-, (2S)-

MOL FOR: C15 H24

MOL WT : 204.36

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 6.901

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 4.1975

Fragment Correction(s) --> NONE : ---

Corrected Log Koc .................................. : 4.1975

Estimated Koc: 1.576e+004 L/kg <===========

Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 15760 L/kg (log Koc=4.1975) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.
Executive summary:

KOCWIN model of Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 15760 L/kg (log Koc=4.1975) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface (2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 15760 L/kg (log Koc=4.1975) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
15 760

Additional information

Various predicted data of the test chemical were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN Programof Estimation Programs Interface was used to predict the soil adsorption coefficient i.e Koc value of test chemical. The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 15760 L/kg (log Koc=4.1975) by means of MCI method (at 25 deg C). This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

The Soil Adsorption Coefficient i.e Koc value of test chemical was estimated using Adsorption Coefficient module program as Koc 69004 (logKoc = 4.8 ± 1.0) at pH range 1-14, respectively (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017)). The logKoc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

In an another prediction done by using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test chemical was estimated. The adsorption coefficient (Koc) value of test chemical was estimated to be 38442.59 (Log Koc = 4.5848) at both pH 5.5 and 7.4, respectively. This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemicalwas estimated using the SciFinder database (2017).The soil adsorption coefficient i.e Koc value of test chemical was estimated to be 52800 (logKoc = 4.7226) at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the test chemical has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical), the adsorption coefficient i.e KOC for test chemical was estimated to be 15700 L/kg (log Koc = 4.1958).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the test chemical has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

 

On the basis of above overall results for test chemical, it can be concluded that the log Koc value of test chemical was estimated to be ranges from 4.1975 to 4.8 ± 1.0, respectively, indicating that the test chemical has a strong to very strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

[LogKoc: 4.1975]